UT theoretical chemistry code forum

[quote="lgxyz"]Pls try another optimizers or ALOG. Decrease the criterion in the first run.[/quote]

Thanks. I will try.

Can somebody help me？
Many thanks！

[quote="lgxyz"]Pls check the order of the corresponding atom in both reactant and product. The disorder may cause this kind of problem.[/quote]


Thanks!
The order was checked before submission, and checked once more just now. I'm sure the order is right.
Thanks again for your kind reply.

Hi everyone,

In my simulation of O+CO-->CO by CI-NEB, the C-O distance of the CO molecule (not the distance of O adatom and C) in some images becomes very large (>>the C-O bond length), and the simulation fails to converge.
Have anybody encountered this problem? How to solve it?
Thanks!

I have ...

Thanks very much!

Dear Sir,

Can I use smaller ENCUT value in INCAR and only gamma poiot in KPOINTS file to lower the calculation cost of CI-NEB?

Because I only care about the reaction barrier not the reaction pathway, during TS-searching, I want to use low-fidelity parameters, such as low ENCUT=200eV and gamma ...

Another question:
If there are more than one imaginary frequency in the sanddle point, what should I do next? Please give me some suggestions. Many many thanks!

Dear Sir,
After the CI-NEB convergence, the vibrational frequency for the TS is caclulated with only the adsorbates allowed vibrate. INCAR file :
SYSTEM= S hygrogenation on Pd
ENCUT=300
#ISMEAR=0
#SIGMA=0.1

NSW=60
IALGO=38
GGA=91
IBRION=5
POTIM = 0.02
NFREE = 2
#NPAR=1
ISIF=2
#RWIGS ...

Dear Sir,
Here is another question. Sometimes, my NEB would interrupt after several steps, and the error message is:

rm_l_2_7375: p4_error: interrupt SIGx: 15
rm_l_2_7375: (2015.175781) net_send: could not write to fd=5, errno = 32
bm_list_7370: p4_error: interrupt SIGx: 15
rm_l_1_7374: p4_error ...

Dear Sir,
Thanks for your kind reply!
Here is another question. Sometimes, my NEB would interrupt after several steps, and the error message is:

rm_l_2_7375: p4_error: interrupt SIGx: 15
rm_l_2_7375: (2015.175781) net_send: could not write to fd=5, errno = 32
bm_list_7370: p4_error: interrupt SIGx ...

Dear Sir,
When I use c-NEB, the job interrupts abnormally, and the error message is :

p0_8544: p4_error: interrupt SIGx: 15
bm_list_8545: p4_error: interrupt SIGx: 15
p0_8544: (864031.140625) net_send: could not write to fd=4, errno = 32

What's wrong with it?
Many thanks!

Dear sir,
I wonder whether NEB can be used to calculate the process of desorption.
Thanks!

Thanks!

Dear Sir,
I want to study the effect of net charge on the dissociation process on the surface.
I plan to add additional charge to or remove charge from the surface, and calculate the transition barrier with net charge.
Is it reasonable to do so?
Thanks!

Many many thanks!